Photoelectron spectroscopic characterization of the niobium-benzene anion produced by reaction of niobium with ethylene

Stephen R. Miller, Timothy P. Marcy, Evan L. Millam, Doreen G Leopold

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We report the 488 nm photoelectron spectrum of the NbC6H6- anion produced by reaction with ethylene in a flow tube reactor equipped with a niobium cold cathode discharge source. The vibrationally resolved photoelectron spectrum of the mass-selected NbC6H6- product is the same as that obtained upon reaction with benzene. Through comparison with the results of density functional calculations, the observed state of NbC6H6- is assigned as the 3A1 ground state of an η6 Nb-benzene complex. Photodetachment transitions access the 2A1 ground state of neutral NbC6H6 and an excited state 0.713 ± 0.004 eV higher in energy, also assigned as a 2A1 state. Vibrational frequencies for the totally symmetric modes active in each transition are reported for the protonated and perdeuterated complexes. The electron affinity of NbC6H6 is 0.893 ± 0.006 eV.

Original languageEnglish (US)
Pages (from-to)3482-3483
Number of pages2
JournalJournal of the American Chemical Society
Volume129
Issue number12
DOIs
StatePublished - Mar 28 2007

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Niobium
Photoelectrons
Benzene
Ground state
Anions
Ethylene
Negative ions
Electron affinity
Pipe flow
Vibrational spectra
Electron transitions
Excited states
Density functional theory
Electrodes
Cathodes
Electrons
ethylene

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Photoelectron spectroscopic characterization of the niobium-benzene anion produced by reaction of niobium with ethylene. / Miller, Stephen R.; Marcy, Timothy P.; Millam, Evan L.; Leopold, Doreen G.

In: Journal of the American Chemical Society, Vol. 129, No. 12, 28.03.2007, p. 3482-3483.

Research output: Contribution to journalArticle

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N2 - We report the 488 nm photoelectron spectrum of the NbC6H6- anion produced by reaction with ethylene in a flow tube reactor equipped with a niobium cold cathode discharge source. The vibrationally resolved photoelectron spectrum of the mass-selected NbC6H6- product is the same as that obtained upon reaction with benzene. Through comparison with the results of density functional calculations, the observed state of NbC6H6- is assigned as the 3A1 ground state of an η6 Nb-benzene complex. Photodetachment transitions access the 2A1 ground state of neutral NbC6H6 and an excited state 0.713 ± 0.004 eV higher in energy, also assigned as a 2A1 state. Vibrational frequencies for the totally symmetric modes active in each transition are reported for the protonated and perdeuterated complexes. The electron affinity of NbC6H6 is 0.893 ± 0.006 eV.

AB - We report the 488 nm photoelectron spectrum of the NbC6H6- anion produced by reaction with ethylene in a flow tube reactor equipped with a niobium cold cathode discharge source. The vibrationally resolved photoelectron spectrum of the mass-selected NbC6H6- product is the same as that obtained upon reaction with benzene. Through comparison with the results of density functional calculations, the observed state of NbC6H6- is assigned as the 3A1 ground state of an η6 Nb-benzene complex. Photodetachment transitions access the 2A1 ground state of neutral NbC6H6 and an excited state 0.713 ± 0.004 eV higher in energy, also assigned as a 2A1 state. Vibrational frequencies for the totally symmetric modes active in each transition are reported for the protonated and perdeuterated complexes. The electron affinity of NbC6H6 is 0.893 ± 0.006 eV.

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